FMO DATABASE

FMODB ID: J37L9

Calculation Name: 1IYJ-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1IYJ

Chain ID: C

ChEMBL ID:

UniProt ID: O35923

Base Structure: X-ray

Registration Date: 2023-06-19

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	45
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-180176.545353
FMO2-HF: Nuclear repulsion	161011.042508
FMO2-HF: Total energy	-19165.502845
FMO2-MP2: Total energy	-19222.178469

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(C:6:GLN)

Summations of interaction energy for fragment #1(C:6:GLN)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
2.166	3.981	-0.013	-0.855	-0.946	0

Interaction energy analysis for fragmet #1(C:6:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.044 / q_NPA : -0.039

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

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Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].
3	C	8	VAL	0	0.066	0.010	3.715	-0.410	1.405	-0.013	-0.855	-0.946
4	C	9	ASP	-1	-0.815	-0.900	5.504	1.136	1.136	0.000	0.000	0.000
5	C	10	LEU	0	-0.019	-0.025	6.832	0.069	0.069	0.000	0.000	0.000
6	C	11	GLY	0	-0.062	-0.006	9.831	-0.064	-0.064	0.000	0.000	0.000
7	C	12	LEU	0	-0.129	-0.064	8.247	-0.029	-0.029	0.000	0.000	0.000
8	C	13	LEU	0	-0.076	-0.036	10.559	0.128	0.128	0.000	0.000	0.000
9	C	14	GLU	-1	-0.923	-0.952	11.471	0.312	0.312	0.000	0.000	0.000
10	C	15	GLU	-1	-0.972	-0.992	14.655	0.166	0.166	0.000	0.000	0.000
11	C	16	ASP	-1	-0.933	-0.973	17.060	0.094	0.094	0.000	0.000	0.000
12	C	17	ASP	-1	-0.947	-0.979	19.898	0.157	0.157	0.000	0.000	0.000
13	C	18	GLU	-1	-0.921	-0.939	16.961	0.381	0.381	0.000	0.000	0.000
14	C	19	PHE	0	-0.088	-0.048	21.096	0.002	0.002	0.000	0.000	0.000
15	C	20	GLU	-1	-0.916	-0.958	21.728	0.243	0.243	0.000	0.000	0.000
16	C	21	GLU	-1	-0.993	-0.999	25.251	0.106	0.106	0.000	0.000	0.000
17	C	22	PHE	0	-0.074	-0.047	28.356	-0.014	-0.014	0.000	0.000	0.000
18	C	23	PRO	0	-0.030	0.000	27.514	0.005	0.005	0.000	0.000	0.000
19	C	37	HIS	0	-0.015	-0.023	29.001	0.002	0.002	0.000	0.000	0.000
20	C	38	VAL	0	-0.045	-0.032	28.114	0.002	0.002	0.000	0.000	0.000
21	C	39	TRP	0	-0.075	-0.055	29.186	0.004	0.004	0.000	0.000	0.000
22	C	40	GLU	-1	-0.867	-0.921	31.001	0.006	0.006	0.000	0.000	0.000
23	C	41	ASP	-1	-0.984	-0.987	33.218	0.007	0.007	0.000	0.000	0.000
24	C	42	ASN	0	-0.076	-0.006	36.901	0.002	0.002	0.000	0.000	0.000
25	C	43	TRP	0	0.047	0.012	36.092	0.002	0.002	0.000	0.000	0.000
26	C	44	ASP	-1	-1.028	-0.989	37.848	0.001	0.001	0.000	0.000	0.000
27	C	45	ASP	-1	-0.929	-0.997	34.464	-0.002	-0.002	0.000	0.000	0.000
28	C	46	ASP	-1	-0.931	-0.960	36.009	-0.009	-0.009	0.000	0.000	0.000
29	C	47	ASN	0	-0.088	-0.047	32.631	-0.005	-0.005	0.000	0.000	0.000
30	C	48	VAL	0	-0.108	-0.063	31.548	-0.001	-0.001	0.000	0.000	0.000
31	C	49	GLU	-1	-0.893	-0.978	27.533	-0.042	-0.042	0.000	0.000	0.000
32	C	50	ASP	-1	-0.854	-0.892	23.371	-0.019	-0.019	0.000	0.000	0.000
33	C	51	ASP	-1	-0.889	-0.945	21.437	0.005	0.005	0.000	0.000	0.000
34	C	52	PHE	0	-0.057	-0.020	23.929	0.013	0.013	0.000	0.000	0.000
35	C	53	SER	0	-0.146	-0.085	25.342	-0.003	-0.003	0.000	0.000	0.000
36	C	54	ASN	0	-0.074	-0.022	22.697	0.006	0.006	0.000	0.000	0.000
37	C	55	GLN	0	0.065	0.027	23.403	0.014	0.014	0.000	0.000	0.000
38	C	56	LEU	0	0.022	0.018	17.977	-0.006	-0.006	0.000	0.000	0.000
39	C	57	ARG	1	0.881	0.934	21.850	-0.058	-0.058	0.000	0.000	0.000
40	C	58	ALA	0	0.047	0.017	24.445	0.000	0.000	0.000	0.000	0.000
41	C	59	GLU	-1	-0.930	-0.972	22.887	-0.054	-0.054	0.000	0.000	0.000
42	C	60	LEU	0	-0.031	-0.022	23.705	0.000	0.000	0.000	0.000	0.000
43	C	61	GLU	-1	-0.921	-0.953	26.008	0.017	0.017	0.000	0.000	0.000
44	C	62	LYS	1	0.836	0.944	29.109	0.012	0.012	0.000	0.000	0.000
45	C	63	HIS	0	-0.053	-0.029	27.040	-0.010	-0.010	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:6:GLN)